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GLYCAM Molecular Modelling Library - An AMBER-compatible molecular modelling library in C++
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README.md

The GLYCAM Molecular Modelling Library (GMML) assists in a variety of molecular modelling tasks, with a particular focus on carbohydrates. It works particularly well with the AMBER suite of molecular simulation programs.

Users of GMML can:

  • Read AMBER prep files
  • Read AMBER parameter sets
  • Read AMBER library (OFF) files
  • Read and write PDB files
  • Read and write AMBER topology files
  • Read and write AMBER coordinate files
  • Build residues and molecules using data from input files
  • Build residues and molecules manually
  • Build oligosaccharides easily with GLYCAM's simple carbohydrate nomenclature
  • Generate all possible conformations of a structure that adhere to a user-defined list of possible glycosidic torsions
  • Geometrically modify structures in a variety of ways
  • Solvate structures
  • Minimize structures through an interface with SANDER, AMBER's primary simulation program
  • GMML is the engine behind the new and improved GLYCAM web interface, currently being developed.

Getting Started

To build:

    ./configure
    make

To run tests:

    make check

To install:

    make install

Building requires:

    boost headers (for shared_ptr)

If you don't have a configure file, run 'sh autogen.sh' first. This requires:

    autoconf
    automake
    libtool
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